Abstract
Proven history in science shows that natural products play a vital role in
drug discovery, specifically for immune deficiencies, infectious diseases, and other
therapeutic areas, including cardiovascular diseases and multiple sclerosis. Monk
Agastyar and Pandit Ayothidhas contributed more to the field of Siddha through monoand polyherbal medicine and cured many diseases, including oxidative stress and
diabetes. Using computational and analytical intelligence methods, this study aims to
develop a natural phycobiont (lichens) edible source of metabolites for the chronic and
metabolic disorder type II diabetes. The level of docking was ranked based on the
iGEMDOCK grading function, with zero being the most accurate ligand. Ultimately,
each complex from each fungus that ensured different binding pockets of the 6AK3 had
been designated throughout the virtual screening process. Based on the uppermost
energy value, the best compounds from each fungus showed accurate molecular
docking. Out of the 22 compounds tested, the anthracene-9-one and acetamide found in
R. conduplicans showed a high binding capacity. Meanwhile, the binding energy
potential of M-Dioxan-4-ol, 2,6-dimethyl, obtained from X. curta, and 2-Chloroethyl
Methyl Sulfoxide, obtained from M. fragilis, was enormous. 3, 4-13, 14-dodecahydr-18,18a-dihydroxy-2-methyl-, and 1,4-Bis (trimethylsilyl) benzene were all found in P.
reticulatum.